Mercurial > repos > deepakjadmin > mayatool3_test2
diff data/caffeine.mol @ 0:4816e4a8ae95 draft default tip
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| author | deepakjadmin |
|---|---|
| date | Wed, 20 Jan 2016 09:23:18 -0500 |
| parents | |
| children |
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--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/data/caffeine.mol Wed Jan 20 09:23:18 2016 -0500 @@ -0,0 +1,34 @@ +caffeine + MayaChem07151112042D + + 14 15 0 0 0 0 0 0 0 0999 V2000 + 2.6792 -10.5917 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 + 2.6792 -11.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3912 -11.8250 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 + 3.3912 -10.1750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8813 -11.6704 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3669 -11.0070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8859 -10.3403 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 + 4.1032 -10.5917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1003 -11.4137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1435 -9.5566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3912 -9.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9635 -10.1813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9653 -11.8302 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3932 -12.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 4 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 9 1 0 0 0 0 + 5 6 2 0 0 0 0 + 7 8 1 0 0 0 0 + 9 5 1 0 0 0 0 + 8 4 1 0 0 0 0 + 7 10 1 0 0 0 0 + 8 9 2 0 0 0 0 + 4 11 2 0 0 0 0 + 1 12 1 0 0 0 0 + 1 2 1 0 0 0 0 + 2 13 2 0 0 0 0 + 6 7 1 0 0 0 0 + 3 14 1 0 0 0 0 +M END